[(2R)-4-(propanoylamino)butan-2-yl] acetate

C9H17NO3 — CID 139456359

IUPAC[(2R)-4-(propanoylamino)butan-2-yl] acetate
SMILESCCC(=O)NCC[C@@H](C)OC(C)=O
InChIInChI=1S/C9H17NO3/c1-4-9(12)10-6-5-7(2)13-8(3)11/h7H,4-6H2,1-3H3,(H,10,12)/t7-/m1/s1
InChIKeyREJILQQNYQOBGE-SSDOTTSWSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds5

About [(2R)-4-(propanoylamino)butan-2-yl] acetate

[(2R)-4-(propanoylamino)butan-2-yl] acetate (PubChem CID 139456359) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is [(2R)-4-(propanoylamino)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-(propanoylamino)butan-2-yl] acetate
PubChem CID139456359
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name[(2R)-4-(propanoylamino)butan-2-yl] acetate
SMILESCCC(=O)NCC[C@@H](C)OC(C)=O
InChIInChI=1S/C9H17NO3/c1-4-9(12)10-6-5-7(2)13-8(3)11/h7H,4-6H2,1-3H3,(H,10,12)/t7-/m1/s1
InChIKeyREJILQQNYQOBGE-SSDOTTSWSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azane;pentan-2-yl acetate
CID 174372937
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
N-(4-methylpentyl)propanamide
CID 54140551
hexan-2-yl acetate;methane
CID 159910641
N-[(3S)-3-methylpent-4-enyl]propanamide
CID 138511725
N-(4-hydroxypentyl)propanamide
CID 107299540
5-hydroxyheptan-2-yl acetate
CID 22892695
pentacosan-2-yl acetate
CID 173416941
N-(5-methyl-6-oxoheptyl)propanamide
CID 76588295
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
CID 11769646
4-acetyloxypentanoic acid
CID 14737198
5-trihydroxysilylpentan-2-yl acetate
CID 90797840

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(propanoylamino)butan-2-yl] acetate?
The IUPAC name of [(2R)-4-(propanoylamino)butan-2-yl] acetate (CID 139456359) is [(2R)-4-(propanoylamino)butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-(propanoylamino)butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-(propanoylamino)butan-2-yl] acetate is CCC(=O)NCC[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R)-4-(propanoylamino)butan-2-yl] acetate?
The InChIKey is REJILQQNYQOBGE-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-9(12)10-6-5-7(2)13-8(3)11/h7H,4-6H2,1-3H3,(H,10,12)/t7-/m1/s1.
What are the key properties of [(2R)-4-(propanoylamino)butan-2-yl] acetate?
[(2R)-4-(propanoylamino)butan-2-yl] acetate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(propanoylamino)butan-2-yl] acetate is sourced from PubChem (CID 139456359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).